1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol

C6H3F11O2 — CID 87879584

IUPAC1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol
SMILESOC(C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F11O2/c7-3(8,6(15,16)17)1(18)2(19,4(9,10)11)5(12,13)14/h1,18-19H
InChIKeyPNTSHQIPMPJVMU-UHFFFAOYSA-N
MW316.07 g/mol
LogP2.40
Rot. Bonds2

About 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol

1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol (PubChem CID 87879584) has the molecular formula C6H3F11O2 and a molecular weight of 316.07 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol.

Molecular Properties

Compound Name1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol
PubChem CID87879584
Molecular FormulaC6H3F11O2
Molecular Weight316.07 g/mol
Exact Mass316.00
IUPAC Name1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol
SMILESOC(C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F11O2/c7-3(8,6(15,16)17)1(18)2(19,4(9,10)11)5(12,13)14/h1,18-19H
InChIKeyPNTSHQIPMPJVMU-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol?
The IUPAC name of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol (CID 87879584) is 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol.
What is the SMILES notation for 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol?
The canonical SMILES for 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol is OC(C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol?
The InChIKey is PNTSHQIPMPJVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F11O2/c7-3(8,6(15,16)17)1(18)2(19,4(9,10)11)5(12,13)14/h1,18-19H.
What are the key properties of 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol?
1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol has a molecular weight of 316.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentane-2,3-diol is sourced from PubChem (CID 87879584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).